REMARK Name = BDB038270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.968 -0.754 3.557 0.00 0.00 +0.147 A ATOM 2 C LIG 1 0.075 -0.685 4.467 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -0.099 -1.054 6.137 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 1.293 -0.311 3.955 0.00 0.00 +0.137 A ATOM 5 N LIG 1 1.501 -0.028 2.654 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.455 -0.119 1.821 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -0.770 -0.467 2.252 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 0.639 0.110 0.464 0.00 0.00 -0.299 N ATOM 9 C LIG 1 1.862 0.792 0.052 0.00 0.00 +0.114 C ATOM 10 C LIG 1 2.193 0.438 -1.417 0.00 0.00 +0.044 C ATOM 11 C LIG 1 0.940 0.143 -2.260 0.00 0.00 +0.010 C ATOM 12 C LIG 1 -0.277 0.868 -1.705 0.00 0.00 +0.019 C ATOM 13 C LIG 1 -0.587 0.390 -0.285 0.00 0.00 +0.108 C BRANCH 10 14 ATOM 14 C LIG 1 3.172 -0.745 -1.495 0.00 0.00 +0.234 C BRANCH 14 15 ATOM 15 O LIG 1 4.475 -0.364 -1.043 0.00 0.00 -0.491 OA BRANCH 15 16 ATOM 16 C LIG 1 5.380 0.110 -1.943 0.00 0.00 +0.133 A ATOM 17 C LIG 1 6.680 0.296 -1.501 0.00 0.00 +0.091 A ATOM 18 C LIG 1 7.313 0.045 -0.200 0.00 0.00 +0.258 C ATOM 19 N LIG 1 8.621 0.444 -0.312 0.00 0.00 -0.222 N ATOM 20 C LIG 1 8.914 0.844 -1.583 0.00 0.00 +0.255 C ATOM 21 O LIG 1 9.982 1.190 -2.049 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 6.781 -0.470 0.764 0.00 0.00 -0.269 OA ATOM 23 C LIG 1 7.670 0.780 -2.341 0.00 0.00 +0.053 A ATOM 24 C LIG 1 7.431 1.108 -3.661 0.00 0.00 +0.014 A ATOM 25 C LIG 1 6.128 0.939 -4.128 0.00 0.00 +0.004 A ATOM 26 C LIG 1 5.114 0.449 -3.278 0.00 0.00 +0.046 A BRANCH 19 27 ATOM 27 C LIG 1 9.586 0.310 0.770 0.00 0.00 +0.171 C ATOM 28 C LIG 1 10.317 1.637 0.974 0.00 0.00 +0.240 C ATOM 29 O LIG 1 9.729 2.687 1.227 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 11.680 1.626 0.800 0.00 0.00 -0.255 N ATOM 31 H LIG 1 12.136 2.522 0.909 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 12.430 0.678 0.152 0.00 0.00 +0.219 C ATOM 33 O LIG 1 13.600 0.901 -0.147 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 11.741 -0.613 -0.218 0.00 0.00 +0.098 C ATOM 35 C LIG 1 10.527 -0.887 0.652 0.00 0.00 +0.041 C ENDBRANCH 19 27 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 1 36 ATOM 36 N LIG 1 -2.268 -1.108 4.010 0.00 0.00 -0.298 N ATOM 37 H LIG 1 -2.207 -1.888 4.656 0.00 0.00 +0.154 HD BRANCH 36 45 ATOM 38 C LIG 1 -6.286 0.973 -0.152 0.00 0.00 +0.186 A ATOM 39 C LIG 1 -7.356 -0.064 0.092 0.00 0.00 +0.294 A ATOM 40 O LIG 1 -8.379 -0.036 -0.595 0.00 0.00 -0.264 OA ATOM 41 N LIG 1 -7.136 -1.029 1.077 0.00 0.00 -0.305 N ATOM 42 C LIG 1 -5.929 -1.059 1.842 0.00 0.00 +0.052 A ATOM 43 C LIG 1 -4.948 -0.093 1.595 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -3.742 -0.103 2.315 0.00 0.00 +0.033 A ATOM 45 C LIG 1 -3.473 -1.080 3.278 0.00 0.00 +0.033 A ATOM 46 C LIG 1 -4.471 -2.019 3.546 0.00 0.00 +0.025 A ATOM 47 C LIG 1 -5.679 -2.015 2.834 0.00 0.00 +0.028 A ATOM 48 C LIG 1 -5.163 0.935 0.580 0.00 0.00 +0.061 A BRANCH 38 49 ATOM 49 O LIG 1 -6.574 1.888 -1.146 0.00 0.00 -0.477 OA BRANCH 49 50 ATOM 50 C LIG 1 -5.665 2.937 -1.425 0.00 0.00 +0.324 C BRANCH 50 54 ATOM 51 C LIG 1 -8.094 4.402 -0.515 0.00 0.00 +0.128 C ATOM 52 N LIG 1 -6.758 4.735 -0.079 0.00 0.00 -0.316 N ATOM 53 H LIG 1 -6.648 5.408 0.670 0.00 0.00 +0.148 HD ATOM 54 C LIG 1 -5.611 4.053 -0.378 0.00 0.00 +0.250 C ATOM 55 O LIG 1 -4.557 4.365 0.177 0.00 0.00 -0.272 OA ENDBRANCH 50 54 ENDBRANCH 49 50 ENDBRANCH 38 49 BRANCH 41 56 ATOM 56 C LIG 1 -8.181 -2.031 1.288 0.00 0.00 +0.126 C BRANCH 56 57 ATOM 57 C LIG 1 -7.911 -3.373 0.593 0.00 0.00 +0.029 C BRANCH 57 58 ATOM 58 C LIG 1 -8.018 -3.265 -0.925 0.00 0.00 +0.042 C ATOM 59 C LIG 1 -6.769 -2.814 -1.696 0.00 0.00 +0.165 C ATOM 60 O LIG 1 -6.565 -4.140 -2.237 0.00 0.00 -0.379 OA ATOM 61 C LIG 1 -7.816 -4.590 -1.674 0.00 0.00 +0.165 C ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 41 56 ENDBRANCH 36 45 ENDBRANCH 1 36 TORSDOF 13